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	hartrees
Energy at 0K	-194.251065
Energy at 298.15K	-194.259943
HF Energy	-194.251065
Nuclear repulsion energy	133.253726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3547	1.09
2	A	3051	3026	29.39
3	A	3045	3020	60.51
4	A	3036	3011	7.32
5	A	3016	2992	40.04
6	A	2978	2954	13.00
7	A	2958	2934	27.49
8	A	2876	2852	72.88
9	A	1503	1491	3.76
10	A	1490	1478	3.94
11	A	1481	1469	0.80
12	A	1476	1464	0.86
13	A	1411	1399	11.88
14	A	1397	1386	17.15
15	A	1378	1367	1.34
16	A	1351	1341	19.64
17	A	1262	1251	50.09
18	A	1163	1154	23.05
19	A	1130	1121	22.84
20	A	1061	1052	18.56
21	A	934	926	7.70
22	A	924	917	39.90
23	A	911	903	2.16
24	A	796	789	4.44
25	A	470	466	6.79
26	A	401	397	9.13
27	A	350	347	3.16
28	A	314	312	103.84
29	A	262	260	1.84
30	A	221	219	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.047	0.364
C2	-1.226	-0.768	-0.104
C3	1.328	-0.584	-0.087
O4	-0.017	1.382	-0.171
H5	-0.007	0.081	1.476
H6	-2.167	-0.291	0.227
H7	-1.245	-0.830	-1.204
H8	-1.213	-1.792	0.306
H9	2.179	0.025	0.257
H10	1.438	-1.602	0.320
H11	1.370	-0.639	-1.188
H12	-0.835	1.819	0.134

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5452	1.5373	1.4387	1.1121	2.1979	2.1863	2.2044	2.1812	2.1877	2.1801	1.9734
C2	1.5452		2.5615	2.4672	2.1681	1.1047	1.1027	1.1035	3.5153	2.8243	2.8165	2.6270
C3	1.5373	2.5615		2.3836	2.1603	3.5214	2.8159	2.8419	1.1015	1.1021	1.1027	3.2409
O4	1.4387	2.4672	2.3836		2.0985	2.7526	2.7330	3.4255	2.6169	3.3560	2.6542	0.9762
H5	1.1121	2.1681	2.1603	2.0985		2.5225	3.0894	2.5166	2.5035	2.5012	3.0835	2.3469
H6	2.1979	1.1047	3.5214	2.7526	2.5225		1.7857	1.7803	4.3576	3.8373	3.8249	2.4969
H7	2.1863	1.1027	2.8159	2.7330	3.0894	1.7857		1.7906	3.8198	3.1807	2.6215	2.9966
H8	2.2044	1.1035	2.8419	3.4255	2.5166	1.7803	1.7906		3.8493	2.6588	3.1989	3.6354
H9	2.1812	3.5153	1.1015	2.6169	2.5035	4.3576	3.8198	3.8493		1.7890	1.7845	3.5099
H10	2.1877	2.8243	1.1021	3.3560	2.5012	3.8373	3.1807	2.6588	1.7890		1.7899	4.1119
H11	2.1801	2.8165	1.1027	2.6542	3.0835	3.8249	2.6215	3.1989	1.7845	1.7899		3.5573
H12	1.9734	2.6270	3.2409	0.9762	2.3469	2.4969	2.9966	3.6354	3.5099	4.1119	3.5573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.993	C1	C2	H7	110.194
C1	C2	H8	111.574	C1	C3	H9	110.411
C1	C3	H10	110.886	C1	C3	H11	110.252
C1	O4	H12	108.076	C2	C1	C3	112.404
C2	C1	O4	111.509	C2	C1	H5	108.253
C3	C1	O4	106.395	C3	C1	H5	108.177
O4	C1	H5	110.048	H6	C2	H7	107.991
H6	C2	H8	107.450	H7	C2	H8	108.511
H9	C3	H10	108.559	H9	C3	H11	108.110
H10	C3	H11	108.546

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.157
2	C	-0.416
3	C	-0.400
4	O	-0.583
5	H	0.092
6	H	0.117
7	H	0.140
8	H	0.127
9	H	0.141
10	H	0.125
11	H	0.137
12	H	0.364

	x	y	z	Total
	-1.121	-0.618	0.772	1.495
CHELPG
AIM
ESP

	x	y	z
x	6.047	-0.201	-0.081
y	-0.201	5.806	-0.046
z	-0.081	-0.046	5.113

<r²>	90.678
(<r²>)^1/2	9.522

All results from a given calculation for CH3CHOHCH3 (Isopropyl alcohol)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)